CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193818_s0 (107140)

Formula C₉H₁₀O₅S

MW 230.24

InChIKey QFSHDROXFZHRPJ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 2.2169

PSA 89.05

MR 52.8428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.18852

PM7_Total_Energy_ev -2893.11787

PM7_Electronic_Energy_ev -16420.70012

PM7_Dipole_Debye 8.43888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.102

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 226.64

PM7_COSMO_Volue_cubic_ang 244.48

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 10.102

PM7_Energy_Gap_ev 9.582

PM7_Global_Hardness_ev 4.791

PM7_Global_Softness_ev 0.2087246921310791

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -1.19775

PM7_Electrophilicity_ev 2.943719578376122

OPENEYE_Name [(1~{R})-3-oxo-1-phenyl-propyl] hydrogen sulfate

SMILES c1ccc(cc1)C(CC=O)OS(=O)(=O)O

Canonical_SMILES O=CC[C@H](c1ccccc1)OS(=O)(=O)O

InChI 1/C9H10O5S/c10-7-6-9(14-15(11,12)13)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C9H10O5S/c10-7-6-9(14-15(11,12)13)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12,13)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,7,6,9,10,11,12,13,14,15/E:(2,3)(4,5)(11,12,13)/F:1,2,3,4,5,8,7,6,9,10,13,11,12,14,15/E:(2,3)(4,5)(12,13)/CRV:15.6/rA:25cCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s8;d7;;;;s9;d11d12s13s14;s1;s2;s3;s4;s5;s7;s8;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;.866,6.2604,0;-2,2.7604,0;-2,4.7604,0;-3,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,6.0104,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;-3.25,3.3274,0;

Duplicates ChEBI193818_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193818_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193818_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193818_s0.sdf

Formula	C₉H₁₀O₅S
MW	230.24
InChIKey	QFSHDROXFZHRPJ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	2.2169
PSA	89.05
MR	52.8428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.18852
PM7_Total_Energy_ev	-2893.11787
PM7_Electronic_Energy_ev	-16420.70012
PM7_Dipole_Debye	8.43888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.102
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	226.64
PM7_COSMO_Volue_cubic_ang	244.48
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	10.102
PM7_Energy_Gap_ev	9.582
PM7_Global_Hardness_ev	4.791
PM7_Global_Softness_ev	0.2087246921310791
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-1.19775
PM7_Electrophilicity_ev	2.943719578376122
OPENEYE_Name	[(1~{R})-3-oxo-1-phenyl-propyl] hydrogen sulfate
SMILES	c1ccc(cc1)C(CC=O)OS(=O)(=O)O
Canonical_SMILES	O=CC[C@H](c1ccccc1)OS(=O)(=O)O
InChI	1/C9H10O5S/c10-7-6-9(14-15(11,12)13)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C9H10O5S/c10-7-6-9(14-15(11,12)13)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12,13)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,7,6,9,10,11,12,13,14,15/E:(2,3)(4,5)(11,12,13)/F:1,2,3,4,5,8,7,6,9,10,13,11,12,14,15/E:(2,3)(4,5)(12,13)/CRV:15.6/rA:25cCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s8;d7;;;;s9;d11d12s13s14;s1;s2;s3;s4;s5;s7;s8;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;.866,6.2604,0;-2,2.7604,0;-2,4.7604,0;-3,3.7604,0;-1,3.7604,0;-2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,6.0104,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;-3.25,3.3274,0;
Duplicates	ChEBI193818_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193818_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193818_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193818_s0.sdf